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    Study of the intramolecular hydrogen bonding of some α-cyano-1,3–diketones by using AIM and NBO calculations 

    Type: Conference Paper
    Author : محمد وکیلی; راهله افضلی; مهنوش حکیمی تبار; Mohamad Vakili; Raheleh Afzali; Mahnoosh Hakimitabar
    Year: 2016
    Abstract:

    The cis-enol form of β-diketones is characterized by a strong intramolecular hydrogen bond [1,2]. The formation of the hydrogen bond causes an increase in resonance conjugation through the resulting six-member chelating ...

    Structure and hydrogen bond strength of the enol form of Furoylacethylacetone 

    Type: Conference Paper
    Author : مهنوش حکیمی تبار; محمد وکیلی; راهله افضلی; Mahnoosh Hakimitabar; Mohamad Vakili
    Year: 2017
    Abstract:

    From the theoretical point of view, 32 enol forms for FAA can be drawn, which only four cisenol

    conformers have the six-membered chelated ring of the intramolecular hydrogen

    bonding (IHB). For comparison, the ...

    DFT studies on the structure and intramolecular hydrogen bond strength in 1, 2-dibenzoylcyclopentadiene 

    Type: Conference Paper
    Author : مهنوش حکیمی تبار; R. Afzali; محمد وکیلی; Mahnoosh Hakimitabar; R. Afzali; Mohamad Vakili
    Year: 2018
    Abstract:

    The most interesting thing in metal complexes of β-diketones comes up from their applications in science and industry. These compounds are frequently used in preparation of supported catalysts as precursors of heterogeneous ...

    DFT studies on the Structure and metal-ligand bond strength in bis (trifluoroacetylacetonato)copper (II 

    Type: Conference Paper
    Author : مهنوش حکیمی تبار; رامش خیرآبادی; محمد وکیلی; Mahnoosh Hakimitabar; ramesh kheirabadi; Mohamad Vakili
    Year: 2018
    Abstract:

    In this paper, molecular structure, relative stability and ligand-metal bond strength of bis (trifluoroacetylaceton) copper (II), Cu (tfaa) 2, have been investigated by applying density functional theory (DFT), Natural ...

    Structure and vibrational assignment of bis(benzoylacetonato)copper(II) 

    Type: Journal Paper
    Author : Mohammad Vakili; Sayyed Faramarz Tayyari; Mahnoosh Hakimi-Tabar; Abdo-Reza Nekoei; Saeideh Kadkhodaei
    Year: 2014
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    Structure and vibrational assignment of bis(benzoylacetone)copper(II) 

    Type: Conference Paper
    Author : محمد وکیلی; مهنوش حکیمی تبار; مینا جامی الاحمدی; علیرضا برنجی; Mohamad Vakili; Mahnoosh Hakimitabar; Mina Jamialahmadi; Ali Reza Berenji
    Year: 2011
    Abstract:

    -diketonates of various metals have been used in the preparation of supported catalysts and as precursors of heterogeneous catalysts

    [1,2]. In this paper we synthesized bis(benzoylacetonato)copper(II), Cu(BA)2, by ...

    The effect of phenyl substitutions on the structure and metal- ligand bond strength of copper acetylacetonate. A DFT study. 

    Type: Conference Paper
    Author : محمد وکیلی; مهنوش حکیمی تبار; علی رضا برنجی; راهله افضلی; Mohamad Vakili; Mahnoosh Hakimitabar; Ali Reza Berenji; Raheleh Afzali
    Year: 2012
    Abstract:

    The calculated bond lengths of Cu-O and O…O are shorter in Cu(DBM)2 than the corresponding ones in Cu(AA)2 and Cu(BA)2. The Cu-O symmetric stretching frequency is higher in Cu(DBM)2 than Cu(AA)2 and Cu(BA)2. Therefore, the ...

    Structure and vibrational assignment of bis(benzoylacetonato)copper(II) 

    Type: Journal Paper
    Author : محمد وکیلی; سیدفرامرز طیاری; مهنوش حکیمی تبار; Abdo-Reza Nekoei; Saeideh Kadkhodaei; Mohamad Vakili; Sayyed Faramarz Tayyari; Mahnoosh Hakimitabar
    Year: 2014
    Abstract:

    Fourier transform Raman (3200–150 cm−1) and infrared (4000–100 cm−1) spectral measurements have been made for the solid copper (II) benzoylacetonate, Cu(bzac)2 and, for comparison, copper (II) acetylacetonate, Cu(acac)2. ...

    Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane 

    Type: Journal Paper
    Author : A.-R. Nekoei; محمد وکیلی; مهنوش حکیمی تبار; سیدفرامرز طیاری; راهله افضلی; H.G. Kjaergaard; Mohamad Vakili; Mahnoosh Hakimitabar; Sayyed Faramarz Tayyari; Raheleh Afzali
    Year: 2014
    Abstract:

    There are some discrepancies in both the vibrational assignments and in the metal–ligand (M–L) bond strengths predicted in the previous studies on the copper (II) chelated complex of dibenzoylmethane, Cu(dbm)2. Also, there ...

    The theoretical and experimental 1H NMR study of some beta-diketones (A DFT calculation 

    Type: Conference Paper
    Author : راهله افضلی; محمد وکیلی; حسین عشقی; مهنوش حکیمی تبار; سیدفرامرز طیاری; Raheleh Afzali; Mohamad Vakili; Hossein Eshghi; Mahnoosh Hakimitabar; Sayyed Faramarz Tayyari
    Year: 2013
    Abstract:

    Proton having a small mass and radius shows various characteristic phenomena such as hydrogen bonding. Recently, many researches are devoted to very strong hydrogen bonds, because of their important role in biochemical ...

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